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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
MX4 MX4 '{1-[4-(BENZYLOXY)-4-OXOBUTANOYL]HYDR' non-polymer 35 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MX4
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
MX4 O20 O OC -0.500 0.000 0.000 0.000
MX4 C18 C C 0.000 -1.166 0.400 -0.211
MX4 O19 O OC -0.500 -1.700 0.213 -1.327
MX4 C10 C CH2 0.000 -1.930 1.107 0.879
MX4 H101 H H 0.000 -1.389 2.009 1.175
MX4 H102 H H 0.000 -2.028 0.444 1.742
MX4 N9 N N 0.000 -3.260 1.471 0.388
MX4 N16 N NH2 0.000 -3.457 2.680 -0.218
MX4 H162 H H 0.000 -2.687 3.337 -0.335
MX4 H161 H H 0.000 -4.377 2.947 -0.566
MX4 C7 C C 0.000 -4.291 0.614 0.531
MX4 O8 O O 0.000 -4.117 -0.459 1.069
MX4 C2 C CH2 0.000 -5.660 0.989 0.025
MX4 H2C1 H H 0.000 -5.612 1.168 -1.051
MX4 H2C2 H H 0.000 -5.997 1.897 0.530
MX4 C3 C CH2 0.000 -6.639 -0.150 0.312
MX4 H3C1 H H 0.000 -6.685 -0.328 1.388
MX4 H3C2 H H 0.000 -6.299 -1.057 -0.192
MX4 C4 C C 0.000 -8.008 0.225 -0.195
MX4 O5 O O -0.500 -8.189 1.332 -0.749
MX4 O6 O O2 -0.500 -8.965 -0.570 -0.061
MX4 C9 C CH2 0.000 -10.353 -0.267 -0.539
MX4 H9C1 H H 0.000 -10.305 -0.089 -1.616
MX4 H9C2 H H 0.000 -10.690 0.641 -0.035
MX4 C17 C CR6 0.000 -11.319 -1.389 -0.257
MX4 C12 C CR16 0.000 -11.507 -2.390 -1.191
MX4 H12 H H 0.000 -10.962 -2.366 -2.127
MX4 C16 C CR16 0.000 -12.020 -1.413 0.934
MX4 H16 H H 0.000 -11.876 -0.626 1.664
MX4 C15 C CR16 0.000 -12.905 -2.444 1.193
MX4 H15 H H 0.000 -13.454 -2.464 2.127
MX4 C14 C CR16 0.000 -13.090 -3.447 0.261
MX4 H14 H H 0.000 -13.784 -4.254 0.464
MX4 C13 C CR16 0.000 -12.389 -3.423 -0.930
MX4 H13 H H 0.000 -12.531 -4.211 -1.659
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
MX4 O20 n/a C18 START
MX4 C18 O20 C10 .
MX4 O19 C18 . .
MX4 C10 C18 N9 .
MX4 H101 C10 . .
MX4 H102 C10 . .
MX4 N9 C10 C7 .
MX4 N16 N9 H161 .
MX4 H162 N16 . .
MX4 H161 N16 . .
MX4 C7 N9 C2 .
MX4 O8 C7 . .
MX4 C2 C7 C3 .
MX4 H2C1 C2 . .
MX4 H2C2 C2 . .
MX4 C3 C2 C4 .
MX4 H3C1 C3 . .
MX4 H3C2 C3 . .
MX4 C4 C3 O6 .
MX4 O5 C4 . .
MX4 O6 C4 C9 .
MX4 C9 O6 C17 .
MX4 H9C1 C9 . .
MX4 H9C2 C9 . .
MX4 C17 C9 C16 .
MX4 C12 C17 H12 .
MX4 H12 C12 . .
MX4 C16 C17 C15 .
MX4 H16 C16 . .
MX4 C15 C16 C14 .
MX4 H15 C15 . .
MX4 C14 C15 C13 .
MX4 H14 C14 . .
MX4 C13 C14 H13 .
MX4 H13 C13 . END
MX4 C12 C13 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
MX4 C3 C2 single 1.524 0.020
MX4 C2 C7 single 1.510 0.020
MX4 H2C1 C2 single 1.092 0.020
MX4 H2C2 C2 single 1.092 0.020
MX4 C4 C3 single 1.510 0.020
MX4 H3C1 C3 single 1.092 0.020
MX4 H3C2 C3 single 1.092 0.020
MX4 O5 C4 deloc 1.220 0.020
MX4 O6 C4 deloc 1.454 0.020
MX4 C9 O6 single 1.426 0.020
MX4 O8 C7 double 1.220 0.020
MX4 C7 N9 single 1.330 0.020
MX4 N9 C10 single 1.455 0.020
MX4 N16 N9 single 1.320 0.020
MX4 C10 C18 single 1.510 0.020
MX4 H101 C10 single 1.092 0.020
MX4 H102 C10 single 1.092 0.020
MX4 C12 C13 double 1.390 0.020
MX4 C12 C17 single 1.390 0.020
MX4 H12 C12 single 1.083 0.020
MX4 C13 C14 single 1.390 0.020
MX4 H13 C13 single 1.083 0.020
MX4 C14 C15 double 1.390 0.020
MX4 H14 C14 single 1.083 0.020
MX4 C15 C16 single 1.390 0.020
MX4 H15 C15 single 1.083 0.020
MX4 C16 C17 double 1.390 0.020
MX4 H16 C16 single 1.083 0.020
MX4 C17 C9 single 1.511 0.020
MX4 O19 C18 deloc 1.250 0.020
MX4 C18 O20 deloc 1.250 0.020
MX4 H9C1 C9 single 1.092 0.020
MX4 H9C2 C9 single 1.092 0.020
MX4 H161 N16 single 1.010 0.020
MX4 H162 N16 single 1.010 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
MX4 O20 C18 O19 123.000 3.000
MX4 O20 C18 C10 118.500 3.000
MX4 O19 C18 C10 118.500 3.000
MX4 C18 C10 H101 109.470 3.000
MX4 C18 C10 H102 109.470 3.000
MX4 C18 C10 N9 109.500 3.000
MX4 H101 C10 H102 107.900 3.000
MX4 H101 C10 N9 109.470 3.000
MX4 H102 C10 N9 109.470 3.000
MX4 C10 N9 N16 120.000 3.000
MX4 C10 N9 C7 127.000 3.000
MX4 N16 N9 C7 120.000 3.000
MX4 N9 N16 H162 120.000 3.000
MX4 N9 N16 H161 120.000 3.000
MX4 H162 N16 H161 120.000 3.000
MX4 N9 C7 O8 123.000 3.000
MX4 N9 C7 C2 116.500 3.000
MX4 O8 C7 C2 120.500 3.000
MX4 C7 C2 H2C1 109.470 3.000
MX4 C7 C2 H2C2 109.470 3.000
MX4 C7 C2 C3 109.470 3.000
MX4 H2C1 C2 H2C2 107.900 3.000
MX4 H2C1 C2 C3 109.470 3.000
MX4 H2C2 C2 C3 109.470 3.000
MX4 C2 C3 H3C1 109.470 3.000
MX4 C2 C3 H3C2 109.470 3.000
MX4 C2 C3 C4 109.470 3.000
MX4 H3C1 C3 H3C2 107.900 3.000
MX4 H3C1 C3 C4 109.470 3.000
MX4 H3C2 C3 C4 109.470 3.000
MX4 C3 C4 O5 120.500 3.000
MX4 C3 C4 O6 120.000 3.000
MX4 O5 C4 O6 119.000 3.000
MX4 C4 O6 C9 120.000 3.000
MX4 O6 C9 H9C1 109.470 3.000
MX4 O6 C9 H9C2 109.470 3.000
MX4 O6 C9 C17 109.470 3.000
MX4 H9C1 C9 H9C2 107.900 3.000
MX4 H9C1 C9 C17 109.470 3.000
MX4 H9C2 C9 C17 109.470 3.000
MX4 C9 C17 C12 120.000 3.000
MX4 C9 C17 C16 120.000 3.000
MX4 C12 C17 C16 120.000 3.000
MX4 C17 C12 H12 120.000 3.000
MX4 C17 C12 C13 120.000 3.000
MX4 H12 C12 C13 120.000 3.000
MX4 C17 C16 H16 120.000 3.000
MX4 C17 C16 C15 120.000 3.000
MX4 H16 C16 C15 120.000 3.000
MX4 C16 C15 H15 120.000 3.000
MX4 C16 C15 C14 120.000 3.000
MX4 H15 C15 C14 120.000 3.000
MX4 C15 C14 H14 120.000 3.000
MX4 C15 C14 C13 120.000 3.000
MX4 H14 C14 C13 120.000 3.000
MX4 C14 C13 H13 120.000 3.000
MX4 C14 C13 C12 120.000 3.000
MX4 H13 C13 C12 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
MX4 var_1 O20 C18 C10 N9 179.998 20.000 3
MX4 var_2 C18 C10 N9 C7 89.933 20.000 1
MX4 CONST_1 C10 N9 N16 H161 179.992 0.000 0
MX4 CONST_2 C10 N9 C7 C2 180.000 0.000 0
MX4 var_3 N9 C7 C2 C3 -179.984 20.000 3
MX4 var_4 C7 C2 C3 C4 -179.982 20.000 3
MX4 var_5 C2 C3 C4 O6 -179.990 20.000 3
MX4 var_6 C3 C4 O6 C9 179.989 20.000 1
MX4 var_7 C4 O6 C9 C17 -179.976 20.000 1
MX4 var_8 O6 C9 C17 C16 89.974 20.000 2
MX4 CONST_3 C9 C17 C12 C13 180.000 0.000 0
MX4 CONST_4 C17 C12 C13 C14 0.000 0.000 0
MX4 CONST_5 C9 C17 C16 C15 180.000 0.000 0
MX4 CONST_6 C17 C16 C15 C14 0.000 0.000 0
MX4 CONST_7 C16 C15 C14 C13 0.000 0.000 0
MX4 CONST_8 C15 C14 C13 C12 0.000 0.000 0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
MX4 plan-1 C4 0.020
MX4 plan-1 C3 0.020
MX4 plan-1 O5 0.020
MX4 plan-1 O6 0.020
MX4 plan-2 C7 0.020
MX4 plan-2 C2 0.020
MX4 plan-2 O8 0.020
MX4 plan-2 N9 0.020
MX4 plan-3 N9 0.020
MX4 plan-3 C7 0.020
MX4 plan-3 C10 0.020
MX4 plan-3 N16 0.020
MX4 plan-3 H162 0.020
MX4 plan-3 H161 0.020
MX4 plan-4 C12 0.020
MX4 plan-4 C13 0.020
MX4 plan-4 C17 0.020
MX4 plan-4 H12 0.020
MX4 plan-4 C14 0.020
MX4 plan-4 C15 0.020
MX4 plan-4 C16 0.020
MX4 plan-4 H13 0.020
MX4 plan-4 H14 0.020
MX4 plan-4 H15 0.020
MX4 plan-4 H16 0.020
MX4 plan-4 C9 0.020
MX4 plan-5 C18 0.020
MX4 plan-5 C10 0.020
MX4 plan-5 O19 0.020
MX4 plan-5 O20 0.020
MX4 plan-6 N16 0.020
MX4 plan-6 N9 0.020
MX4 plan-6 H161 0.020
MX4 plan-6 H162 0.020
# ------------------------------------------------------
|
